{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,29]],"date-time":"2026-03-29T11:28:56Z","timestamp":1774783736667,"version":"3.50.1"},"reference-count":25,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3902,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,1]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>We consider the application of canonical numerical integrators to molecular dynamics simulations. Computer experiments are done to analyze the relative merits of using canonical integrators against their noncanonical counterparts. These experiments involve the study of the properties of liquid argon utilizing the Lennard\u2013Jones interaction potential. To accomplish this comparative study of canonical and noncanonical integrators, we computed thermodynamic and structural quantities. Our results indicate that noncanonical methods, with one exception, fail miserably to conserve energy and as a consequence give poor estimates of the other quantities. Also, higher\u2010order canonical methods may offer an advantage over the St\u00f6rmer\/Verlet method. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150109","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:56:30Z","timestamp":1104627390000},"page":"72-79","source":"Crossref","is-referenced-by-count":38,"title":["Canonical numerical methods for molecular dynamics simulations"],"prefix":"10.1002","volume":"15","author":[{"given":"Daniel I.","family":"Okunbor","sequence":"first","affiliation":[]},{"given":"Robert D.","family":"Skeel","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1017\/CBO9781139167864"},{"key":"e_1_2_1_3_2","series-title":"Proceedings of the Enrico Fermi Summer School, Verenna 43","first-page":"43","author":"Berendsen H. J. 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